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Alexandria Library

Ghahremanpour, Mohammad Mehdi; van Maaren, Paul; van der Spoel, David


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    <dct:title>Alexandria Library</dct:title>
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    <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2017</dct:issued>
    <dcat:keyword>Computational Chemistry</dcat:keyword>
    <dcat:keyword>Quantum Mechanics</dcat:keyword>
    <dcat:keyword>Molecular Simulation</dcat:keyword>
    <dcat:keyword>Empirical Force Fields</dcat:keyword>
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    <dct:description>&lt;p&gt;The Alexandria library is as an open access quantum-chemical database &lt;br&gt; of molecular optimized geometries, frequencies, thermochemistry, polarizability and molecular electric moments&lt;br&gt; for organic and inorganic molecules. The name&lt;br&gt; Alexandria highlights that we aim to collect all&lt;br&gt; knowledge in the world, old and new, on molecular properties, just&lt;br&gt; like the legendary library of Alexandria, since availability of data rapidly declines with time.This library will assist systematic development and training of empirical &lt;br&gt; force fields for a broad range of molecules. &lt;/p&gt;</dct:description>
    <dct:description xml:lang="">The Swedish research council is acknowledged for financial support to DvdS (grant 2013-5947) and for grants of computer time (SNIC2015-16-33, SNIC2016-34-44) through the High Performance Computing Center North in Umeå, Sweden.</dct:description>
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